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IBS-ZINC02422616

 MMsINC code: MMs01858977
Type: Neutral
Formula: C27H22N6O2S
SMILES:   S(=O)(=O)(c1cc(ccc1C)C)c1c2nc3c(nc2n(\N=C\c2c4c([nH]c2)cccc4
)c1N)cccc3
InChI:   InChI=1/C27H22N6O2S/c1-16-11-12-17(2)23(13-16)36(34,35)25-24-27(32-22-10-6-5-9-21(22)31-24)33(26(25)28)30-15-18-14-29-20-8-4-3-7-19(18)20/h3-15,29H,28H2,1-2H3/b30-15+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.579 g/mol  logS: -7.47453  SlogP: 4.97984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131042  Sterimol/B1: 1.98559  Sterimol/B2: 4.73035  Sterimol/B3: 4.78172
  Sterimol/B4: 13.4665  Sterimol/L: 16.3658 
 
 Surface and Volume Properties
  Accessible surface: 763.734  Positive charged surface: 418.491  Negative charged surface: 340.401  Volume: 449.75
  Hydrophobic surface: 590.919  Hydrophilic surface: 172.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.